5-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 586879
• 分子式: C16H23ClN4O3
• 平均质量: 354.83182
• 单一同位素质量: 354.1458683
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c[nH]c(=O)c(c1)Cl)CC
• InChI: InChI=1S/C16H23ClN4O3/c1-4-21(5-2)16(24)13-7-11(9-20(13)3)19-14(22)10-6-12(17)15(23)18-8-10/h6,8,11,13H,4-5,7,9H2,1-3H3,(H,18,23)(H,19,22)/t11-,13+/m1/s1
• InChIKey: UTPXWJSUUIDMHF-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.24667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0667305
• LogD (pH = 7.4): -0.6420387
• Log P: -0.45975372
• 摩尔折射率: 93.0831 cm^3
• 极化性: 35.329704 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.9
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5